Table 2 Natural atomic charges of the compounds M1–M4 calculated by NBO analysis
From: A study of fungicidal and anti-phenol oxidase activity of some α-amino phosphonate derivatives
Name | P | O1 | O2 | O3 | N | R1 | R2 | R3 | R4 |
|---|---|---|---|---|---|---|---|---|---|
M1 | 2.336 | − 1.104 | − 0.852 | − 0.860 | − 0.631 | – | Cl (− 0.025) | – | Cl (− 0.008) |
M2 | 2.348 | − 1.098 | − 0.850 | − 0.860 | − 0.641 | Cl (–0.015) | Cl (− 0.005) | Cl (0.007) | Cl (0.023) |
M3 | 2.318 | − 1.101 | − 0.853 | − 0.865 | − 0.639 | – | O (− 0.711) | Cl (− 0.018) | – |
M4 | 2.339 | − 1.098 | − 0.845 | − 0.862 | − 0.648 | – | O (− 0.707) | Cl (0.005) | Cl (0.005) |
L-DOPA | – | − 0.694* | − 0.715 | – | − 0.851 | – | – | – | – |